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BioLiP

PDB CCD ID: O4A
Number of entries in BioLiP: 2
Chemical formula: C21 H19 N3 O4
InChI: InChI=1S/C21H19N3O4/c1-13-2-4-17-16(8-13)21-14(12-28-17)10-22-24(21)11-20(25)23-15-3-5-18-19(9-15)27-7-6-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)
InChIKey: YHHIKABCYPQVLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c(c4)OCCO5)CO2
ACDLabs 12.01c32c1cc(C)ccc1OCc2cnn3CC(Nc5cc4OCCOc4cc5)=O
Name:N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
ZINC: ZINC000006805865
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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